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CaDyMnRuO6

Alexandria ALEX

Alex-ID: agm011540586 · 空间群: Pc (#7)

基础信息

化学式
CaDyMnRuO6
Alex-ID
agm011540586
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
236.19
ų
晶胞参数 a
5.7667
Å
晶胞参数 b
5.4102
Å
晶胞参数 c
9.2261
Å
α 角
55.14
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaDyMnRuO6
Ca
2.00 · 10.0%
Dy
2.00 · 10.0%
Mn
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0453
eV/atom
形成能
-2.5965
eV/atom
校正后总能量
-161.5318
eV
原始总能量
-149.7426
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0259
eV
费米能级态密度
4.5033
总磁矩
11.9564
μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

DyMnO3 CaRuO3

计算时间

2024-05-05 00:46:46.603912

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011540586).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011540586
data_agm011540586
_cell_length_a     5.76670
_cell_length_b     5.41024
_cell_length_c     9.22608
_cell_angle_alpha  55.13846
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.18843
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.18562 0.23510 0.25250 1.00000
  Ca2 Ca 0.81438 0.23510 0.75250 1.00000
  Dy1 Dy 0.32614 0.77000 0.74874 1.00000
  Dy2 Dy 0.67386 0.77000 0.24874 1.00000
  Mn1 Mn 0.75576 0.50229 0.00076 1.00000
  Mn2 Mn 0.24424 0.50229 0.50076 1.00000
  Ru1 Ru 0.75542 0.00014 0.50070 1.00000
  Ru2 Ru 0.24458 0.00014 0.00070 1.00000
  O1 O 0.06195 0.12839 0.55473 1.00000
  O2 O 0.93805 0.12839 0.05473 1.00000
  O3 O 0.45472 0.85532 0.44699 1.00000
  O4 O 0.54528 0.85532 0.94699 1.00000
  O5 O 0.92851 0.75105 0.44410 1.00000
  O6 O 0.07149 0.75105 0.94410 1.00000
  O7 O 0.56012 0.24049 0.55101 1.00000
  O8 O 0.43988 0.24049 0.05101 1.00000
  O9 O 0.78957 0.37217 0.24615 1.00000
  O10 O 0.21043 0.37217 0.74615 1.00000
  O11 O 0.70791 0.64505 0.75433 1.00000
  O12 O 0.29209 0.64505 0.25433 1.00000
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